CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108426_p7 (9011)

Formula C₂₄H₃₆N₄O₄

MW 444.57

InChIKey JCIAONMFGLNKAM-WNOZJGRRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 8

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.94

logP 0.6786

PSA 153.94

MR 126.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.0871

PM7_Total_Energy_ev -5346.65697

PM7_Electronic_Energy_ev -52956.8065

PM7_Dipole_Debye 12.02716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.839

PM7_LUMO_Energy_ev -5.509

PM7_COSMO_Area_square_ang 412.85

PM7_COSMO_Volue_cubic_ang 580.9

PM7_Electron_Affinity_ev 5.509

PM7_Ionization_Energy_ev 13.839

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -9.674

PM7_Electronigativity_ev 9.674

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 11.23484705882353

OPENEYE_Name [(1~{S})-2-[6-[[(2~{R})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1CC(C(=O)NCCCCCCNC(=O)C(Cc2ccc(cc2)O)[NH3+])[NH3+])O

Canonical_SMILES [NH3+][C@H](C(=O)NCCCCCCNC(=O)[C@@H](Cc1ccc(cc1)O)[NH3+])Cc1ccc(cc1)O

InChI 1/C24H34N4O4/c25-21(15-17-5-9-19(29)10-6-17)23(31)27-13-3-1-2-4-14-28-24(32)22(26)16-18-7-11-20(30)12-8-18/h5-12,21-22,29-30H,1-4,13-16,25-26H2,(H,27,31)(H,28,32)/p+2/fC24H36N4O4/h25-28H/q+2

InChI_3D 1S/C24H34N4O4/c25-21(15-17-5-9-19(29)10-6-17)23(31)27-13-3-1-2-4-14-28-24(32)22(26)16-18-7-11-20(30)12-8-18/h5-12,21-22,29-30H,1-4,13-16,25-26H2,(H,27,31)(H,28,32)/p+2/t21-,22+

AuxInfo 1/1/N:17,18,19,20,1,2,3,4,5,6,7,8,21,22,15,16,9,10,11,12,23,24,13,14,25,26,27,28,31,32,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s19;s20;s13s15;s14s16;s23;s24;s13s21;s14s22;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s28;s31;s32;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-9.1325,-6.2296,0;-10.8675,-6.2296,0;-.8675,1.5027,0;.8675,1.5027,0;-9.1325,-7.2348,0;-10.8675,-7.2348,0;;-10,-5.7321,0;0,2.0104,0;-10,-7.7425,0;-1,-2,0;-9,-3.7321,0;0,-1,0;-10,-4.7321,0;-4.5,-2.866,0;-5.5,-2.866,0;-3.5,-2.866,0;-6.5,-2.866,0;-2.5,-2.866,0;-7.5,-2.866,0;0,-2,0;-10,-3.7321,0;1,-2,0;-10,-2.7321,0;-1.5,-2.866,0;-8.5,-2.866,0;-1.5,-1.134,0;-8.5,-4.5981,0;0,3.0104,0;-10,-8.7425,0;-1.3001,.2469,0;1.3001,.2469,0;-8.6999,-5.9789,0;-11.3001,-5.9789,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.6988,-7.4835,0;-11.3012,-7.4835,0;.5,-1,0;-.5,-1,0;-10.5,-4.7321,0;-9.5,-4.7321,0;-4.5,-2.366,0;-4.5,-3.366,0;-5.5,-3.366,0;-5.5,-2.366,0;-3.5,-2.366,0;-3.5,-3.366,0;-6.5,-3.366,0;-6.5,-2.366,0;-2.5,-2.366,0;-2.5,-3.366,0;-7.5,-3.366,0;-7.5,-2.366,0;0,-2.5,0;-10.5,-3.7321,0;1,-1.5,0;1,-2.5,0;-10.5,-2.7321,0;-9.5,-2.7321,0;-1.25,-3.299,0;-8.75,-2.433,0;-.433,3.2604,0;-9.567,-8.9925,0;1.5,-2,0;-10,-2.2321,0;

Duplicates CHEMBL108426_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108426_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108426_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108426_p7.sdf

Formula	C₂₄H₃₆N₄O₄
MW	444.57
InChIKey	JCIAONMFGLNKAM-WNOZJGRRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	8
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.94
logP	0.6786
PSA	153.94
MR	126.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.0871
PM7_Total_Energy_ev	-5346.65697
PM7_Electronic_Energy_ev	-52956.8065
PM7_Dipole_Debye	12.02716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.839
PM7_LUMO_Energy_ev	-5.509
PM7_COSMO_Area_square_ang	412.85
PM7_COSMO_Volue_cubic_ang	580.9
PM7_Electron_Affinity_ev	5.509
PM7_Ionization_Energy_ev	13.839
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-9.674
PM7_Electronigativity_ev	9.674
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	11.23484705882353
OPENEYE_Name	[(1~{S})-2-[6-[[(2~{R})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]hexylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)NCCCCCCNC(=O)C(Cc2ccc(cc2)O)[NH3+])[NH3+])O
Canonical_SMILES	[NH3+][C@H](C(=O)NCCCCCCNC(=O)[C@@H](Cc1ccc(cc1)O)[NH3+])Cc1ccc(cc1)O
InChI	1/C24H34N4O4/c25-21(15-17-5-9-19(29)10-6-17)23(31)27-13-3-1-2-4-14-28-24(32)22(26)16-18-7-11-20(30)12-8-18/h5-12,21-22,29-30H,1-4,13-16,25-26H2,(H,27,31)(H,28,32)/p+2/fC24H36N4O4/h25-28H/q+2
InChI_3D	1S/C24H34N4O4/c25-21(15-17-5-9-19(29)10-6-17)23(31)27-13-3-1-2-4-14-28-24(32)22(26)16-18-7-11-20(30)12-8-18/h5-12,21-22,29-30H,1-4,13-16,25-26H2,(H,27,31)(H,28,32)/p+2/t21-,22+
AuxInfo	1/1/N:17,18,19,20,1,2,3,4,5,6,7,8,21,22,15,16,9,10,11,12,23,24,13,14,25,26,27,28,31,32,29,30/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s19;s20;s13s15;s14s16;s23;s24;s13s21;s14s22;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s28;s31;s32;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-9.1325,-6.2296,0;-10.8675,-6.2296,0;-.8675,1.5027,0;.8675,1.5027,0;-9.1325,-7.2348,0;-10.8675,-7.2348,0;;-10,-5.7321,0;0,2.0104,0;-10,-7.7425,0;-1,-2,0;-9,-3.7321,0;0,-1,0;-10,-4.7321,0;-4.5,-2.866,0;-5.5,-2.866,0;-3.5,-2.866,0;-6.5,-2.866,0;-2.5,-2.866,0;-7.5,-2.866,0;0,-2,0;-10,-3.7321,0;1,-2,0;-10,-2.7321,0;-1.5,-2.866,0;-8.5,-2.866,0;-1.5,-1.134,0;-8.5,-4.5981,0;0,3.0104,0;-10,-8.7425,0;-1.3001,.2469,0;1.3001,.2469,0;-8.6999,-5.9789,0;-11.3001,-5.9789,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.6988,-7.4835,0;-11.3012,-7.4835,0;.5,-1,0;-.5,-1,0;-10.5,-4.7321,0;-9.5,-4.7321,0;-4.5,-2.366,0;-4.5,-3.366,0;-5.5,-3.366,0;-5.5,-2.366,0;-3.5,-2.366,0;-3.5,-3.366,0;-6.5,-3.366,0;-6.5,-2.366,0;-2.5,-2.366,0;-2.5,-3.366,0;-7.5,-3.366,0;-7.5,-2.366,0;0,-2.5,0;-10.5,-3.7321,0;1,-1.5,0;1,-2.5,0;-10.5,-2.7321,0;-9.5,-2.7321,0;-1.25,-3.299,0;-8.75,-2.433,0;-.433,3.2604,0;-9.567,-8.9925,0;1.5,-2,0;-10,-2.2321,0;
Duplicates	CHEMBL108426_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108426_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108426_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108426_p7.sdf